Preprint
Jul 2026
Extracting Atomic Environments for Machine Learning Interatomic Potentials
A notably simple procedure, a method the authors refer to as deletions, yields superior performance over an array of alternative extraction methods for extracting atomic environments from large, bulk configurations and embedding them into smaller configurations suitable for DFT calculations with periodic boundary condi...
Jared Stimac, Fei Zhou, Kyle Bushick et al.
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